4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C19H27N5S — CID 168966240

IUPAC4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C)CC4)sc3c2n1C
InChIInChI=1S/C19H27N5S/c1-4-5-6-15-22-16-17(24(15)3)18-13(21-19(16)20)11-14(25-18)12-7-9-23(2)10-8-12/h11-12H,4-10H2,1-3H3,(H2,20,21)
InChIKeyASROJIYWBKDWSK-UHFFFAOYSA-N
MW357.53 g/mol
LogP3.92
Rot. Bonds4

About 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 168966240) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID168966240
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC Name4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C)CC4)sc3c2n1C
InChIInChI=1S/C19H27N5S/c1-4-5-6-15-22-16-17(24(15)3)18-13(21-19(16)20)11-14(25-18)12-7-9-23(2)10-8-12/h11-12H,4-10H2,1-3H3,(H2,20,21)
InChIKeyASROJIYWBKDWSK-UHFFFAOYSA-N
XLogP3.92
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Launch Full Analysis

Related Compounds

4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966275
4-butyl-3-methyl-11-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966180
11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146240632
3-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146243587
4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 176791406
11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 176791410
[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone
CID 168966193
N-tert-butyl-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966279
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide
CID 176585270
4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524735
2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175591193
3-methyl-11-(1H-pyrazol-5-yl)-4-(pyrrolidin-1-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146253403

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 168966240) is 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3cc(C4CCN(C)CC4)sc3c2n1C.
What is the InChIKey of 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is ASROJIYWBKDWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S/c1-4-5-6-15-22-16-17(24(15)3)18-13(21-19(16)20)11-14(25-18)12-7-9-23(2)10-8-12/h11-12H,4-10H2,1-3H3,(H2,20,21).
What are the key properties of 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 357.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 168966240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).